N-(2,6-Dibromo-4-methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)thiazol-2-amine

Introduction

CAS No. :	315704-66-6	MDL No. :	MFCD02110649
Formula :	C17H13Br2N5OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVOOCQSWCCRVDY-UHFFFAOYSA-N
M.W :	495.19	Pubchem ID :	1117196
Synonyms :		Chemical Name :	N-(2,6-Dibromo-4-methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)thiazol-2-amine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.5
TPSA :	92.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	5.47
Log Po/w (WLOGP) :	5.44
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	4.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.66
Solubility :	0.000108 mg/ml ; 0.000000218 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.17
Solubility :	0.0000334 mg/ml ; 0.0000000674 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.74
Solubility :	0.00000897 mg/ml ; 0.0000000181 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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